Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2863.362604 |
Energy at 298.15K | -2863.368729 |
HF Energy | -2863.102466 |
Nuclear repulsion energy | 149.125302 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2285 | 2166 | 57.70 | |||
2 | A1 | 957 | 908 | 357.90 | |||
3 | A1 | 435 | 412 | 41.33 | |||
4 | E | 2301 | 2181 | 97.31 | |||
4 | E | 2301 | 2181 | 97.31 | |||
5 | E | 965 | 915 | 67.58 | |||
5 | E | 965 | 915 | 67.58 | |||
6 | E | 644 | 610 | 21.97 | |||
6 | E | 644 | 610 | 21.97 |
A | B | C |
---|---|---|
2.81813 | 0.13963 | 0.13963 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.486 |
Br2 | 0.000 | 0.000 | 0.762 |
H3 | 0.000 | 1.407 | -1.956 |
H4 | 1.218 | -0.703 | -1.956 |
H5 | -1.218 | -0.703 | -1.956 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2482 | 1.4832 | 1.4832 | 1.4832 | Br2 | 2.2482 | 3.0609 | 3.0609 | 3.0609 | H3 | 1.4832 | 3.0609 | 2.4363 | 2.4363 | H4 | 1.4832 | 3.0609 | 2.4363 | 2.4363 | H5 | 1.4832 | 3.0609 | 2.4363 | 2.4363 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.492 | Br2 | Si1 | H4 | 108.492 | |
Br2 | Si1 | H5 | 108.492 | H3 | Si1 | H4 | 110.433 | |
H3 | Si1 | H5 | 110.433 | H4 | Si1 | H5 | 110.433 |